CID 361590

Nsc624771

Structural Information

Molecular Formula
C13H12Br2O3
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C(CCC2)(Br)Br
InChI
InChI=1S/C13H12Br2O3/c1-8(16)18-10-6-2-4-9-5-3-7-13(14,15)12(17)11(9)10/h2,4,6H,3,5,7H2,1H3
InChIKey
AHMPDCNURKIVJX-UHFFFAOYSA-N
Compound name
(6,6-dibromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.9153 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.92258 152.4
[M+Na]+ 396.90452 161.2
[M-H]- 372.90802 160.4
[M+NH4]+ 391.94912 170.4
[M+K]+ 412.87846 150.5
[M+H-H2O]+ 356.91256 161.4
[M+HCOO]- 418.91350 165.2
[M+CH3COO]- 432.92915 213.8
[M+Na-2H]- 394.88997 158.1
[M]+ 373.91475 182.9
[M]- 373.91585 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.